Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ag Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004 fcc [4.097743973135948] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:06:55 -714.958620 2.6572 MDMin: 1 12:06:55 -715.453688 1.7591 MDMin: 2 12:06:55 -715.954360 0.3899 MDMin: 3 12:06:55 -716.072210 0.3806 MDMin: 4 12:06:55 -716.114854 0.1773 MDMin: 5 12:06:55 -716.135125 0.1170 MDMin: 6 12:06:56 -716.149965 0.0749 MDMin: 7 12:06:56 -716.160167 0.1087 MDMin: 8 12:06:56 -716.163229 0.1236 MDMin: 9 12:06:56 -716.171899 0.0420 MDMin: 10 12:06:56 -716.175773 0.0376 MDMin: 11 12:06:56 -716.179722 0.0414 MDMin: 12 12:06:56 -716.182623 0.0750 MDMin: 13 12:06:56 -716.184941 0.0538 MDMin: 14 12:06:57 -716.186205 0.0286 MDMin: 15 12:06:57 -716.187777 0.0354 MDMin: 16 12:06:57 -716.189418 0.0485 MDMin: 17 12:06:57 -716.190506 0.0516 MDMin: 18 12:06:58 -716.191225 0.0250 MDMin: 19 12:06:58 -716.192217 0.0240 MDMin: 20 12:06:58 -716.193435 0.0329 MDMin: 21 12:06:58 -716.194428 0.0439 MDMin: 22 12:06:58 -716.194909 0.0209 MDMin: 23 12:06:58 -716.195514 0.0201 MDMin: 24 12:06:58 -716.196318 0.0226 MDMin: 25 12:06:58 -716.197103 0.0281 MDMin: 26 12:06:59 -716.197518 0.0239 MDMin: 27 12:06:59 -716.197821 0.0163 MDMin: 28 12:06:59 -716.198285 0.0145 MDMin: 29 12:06:59 -716.198868 0.0162 MDMin: 30 12:06:59 -716.199346 0.0256 MDMin: 31 12:06:59 -716.199526 0.0129 MDMin: 32 12:06:59 -716.199787 0.0122 MDMin: 33 12:06:59 -716.200147 0.0129 MDMin: 34 12:06:59 -716.200507 0.0221 MDMin: 35 12:07:00 -716.200672 0.0167 MDMin: 36 12:07:00 -716.200776 0.0100 MDMin: 37 12:07:00 -716.200967 0.0094 MDMin: 38 12:07:00 -716.201229 0.0090 MDMin: 39 12:07:00 -716.201511 0.0159 MDMin: 40 12:07:00 -716.201638 0.0174 MDMin: 41 12:07:00 -716.201668 0.0092 MDMin: 42 12:07:01 -716.201766 0.0087 MDMin: 43 12:07:01 -716.201856 0.0078 MDMin: 44 12:07:01 -716.201941 0.0076 MDMin: 45 12:07:01 -716.202021 0.0073 MDMin: 46 12:07:01 -716.202093 0.0071 MDMin: 47 12:07:01 -716.202157 0.0062 MDMin: 48 12:07:01 -716.202217 0.0062 MDMin: 49 12:07:01 -716.202275 0.0057 MDMin: 50 12:07:01 -716.202327 0.0058 MDMin: 51 12:07:02 -716.202373 0.0051 MDMin: 52 12:07:02 -716.202415 0.0051 MDMin: 53 12:07:02 -716.202457 0.0046 MDMin: 54 12:07:02 -716.202495 0.0048 MDMin: 55 12:07:02 -716.202529 0.0043 MDMin: 56 12:07:02 -716.202559 0.0042 MDMin: 57 12:07:02 -716.202588 0.0038 MDMin: 58 12:07:02 -716.202617 0.0040 MDMin: 59 12:07:03 -716.202642 0.0038 MDMin: 60 12:07:03 -716.202664 0.0035 MDMin: 61 12:07:03 -716.202685 0.0032 MDMin: 62 12:07:03 -716.202706 0.0033 MDMin: 63 12:07:03 -716.202725 0.0033 MDMin: 64 12:07:03 -716.202741 0.0030 MDMin: 65 12:07:04 -716.202756 0.0027 MDMin: 66 12:07:04 -716.202772 0.0027 MDMin: 67 12:07:04 -716.202787 0.0028 MDMin: 68 12:07:04 -716.202799 0.0027 MDMin: 69 12:07:04 -716.202810 0.0023 MDMin: 70 12:07:04 -716.202821 0.0050 MDMin: 71 12:07:05 -716.202833 0.0048 MDMin: 72 12:07:05 -716.202843 0.0023 MDMin: 73 12:07:05 -716.202852 0.0021 MDMin: 74 12:07:05 -716.202860 0.0049 MDMin: 75 12:07:05 -716.202868 0.0021 MDMin: 76 12:07:06 -716.202877 0.0019 MDMin: 77 12:07:06 -716.202885 0.0020 MDMin: 78 12:07:06 -716.202891 0.0017 MDMin: 79 12:07:06 -716.202897 0.0016 MDMin: 80 12:07:06 -716.202904 0.0016 MDMin: 81 12:07:06 -716.202910 0.0019 MDMin: 82 12:07:06 -716.202916 0.0018 MDMin: 83 12:07:07 -716.202920 0.0014 MDMin: 84 12:07:07 -716.202925 0.0014 MDMin: 85 12:07:07 -716.202931 0.0017 MDMin: 86 12:07:07 -716.202936 0.0018 MDMin: 87 12:07:07 -716.202939 0.0012 MDMin: 88 12:07:07 -716.202943 0.0011 MDMin: 89 12:07:07 -716.202948 0.0013 MDMin: 90 12:07:08 -716.202953 0.0015 MDMin: 91 12:07:08 -716.202956 0.0011 MDMin: 92 12:07:08 -716.202959 0.0009 Optimization terminated successfully. Current function value: 716.197505 Iterations: 15 Function evaluations: 30 Formation Energy: 2.682717166265661 Migration Energy: 0.9399007111953779 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:07:09 -1403.726132 2.6605 MDMin: 1 12:07:10 -1404.222212 1.7605 MDMin: 2 12:07:11 -1404.723452 0.3908 MDMin: 3 12:07:12 -1404.841250 0.3818 MDMin: 4 12:07:12 -1404.883857 0.1768 MDMin: 5 12:07:13 -1404.904124 0.1168 MDMin: 6 12:07:13 -1404.918823 0.0754 MDMin: 7 12:07:14 -1404.928536 0.1117 MDMin: 8 12:07:14 -1404.931617 0.1221 MDMin: 9 12:07:14 -1404.938755 0.0503 MDMin: 10 12:07:15 -1404.942241 0.0423 MDMin: 11 12:07:15 -1404.945461 0.0420 MDMin: 12 12:07:15 -1404.948056 0.0600 MDMin: 13 12:07:15 -1404.950247 0.0435 MDMin: 14 12:07:16 -1404.951692 0.0276 MDMin: 15 12:07:17 -1404.953168 0.0300 MDMin: 16 12:07:18 -1404.954683 0.0389 MDMin: 17 12:07:19 -1404.955788 0.0434 MDMin: 18 12:07:21 -1404.956545 0.0221 MDMin: 19 12:07:22 -1404.957462 0.0211 MDMin: 20 12:07:23 -1404.958542 0.0325 MDMin: 21 12:07:24 -1404.959474 0.0365 MDMin: 22 12:07:25 -1404.960048 0.0267 MDMin: 23 12:07:27 -1404.960641 0.0178 MDMin: 24 12:07:29 -1404.961379 0.0226 MDMin: 25 12:07:30 -1404.962116 0.0310 MDMin: 26 12:07:31 -1404.962617 0.0235 MDMin: 27 12:07:33 -1404.963017 0.0152 MDMin: 28 12:07:34 -1404.963534 0.0154 MDMin: 29 12:07:34 -1404.964136 0.0213 MDMin: 30 12:07:35 -1404.964624 0.0249 MDMin: 31 12:07:36 -1404.964921 0.0142 MDMin: 32 12:07:37 -1404.965278 0.0138 MDMin: 33 12:07:38 -1404.965736 0.0151 MDMin: 34 12:07:39 -1404.966177 0.0209 MDMin: 35 12:07:40 -1404.966445 0.0151 MDMin: 36 12:07:42 -1404.966673 0.0121 MDMin: 37 12:07:43 -1404.966985 0.0111 MDMin: 38 12:07:44 -1404.967353 0.0146 MDMin: 39 12:07:45 -1404.967642 0.0177 MDMin: 40 12:07:46 -1404.967799 0.0105 MDMin: 41 12:07:47 -1404.968009 0.0099 MDMin: 42 12:07:48 -1404.968288 0.0100 MDMin: 43 12:07:50 -1404.968563 0.0144 MDMin: 44 12:07:51 -1404.968713 0.0101 MDMin: 45 12:07:52 -1404.968831 0.0087 MDMin: 46 12:07:53 -1404.969009 0.0085 MDMin: 47 12:07:54 -1404.969236 0.0086 MDMin: 48 12:07:55 -1404.969431 0.0142 MDMin: 49 12:07:57 -1404.969516 0.0078 MDMin: 50 12:07:58 -1404.969625 0.0074 MDMin: 51 12:07:58 -1404.969779 0.0073 MDMin: 52 12:07:59 -1404.969945 0.0101 MDMin: 53 12:08:00 -1404.970045 0.0094 MDMin: 54 12:08:02 -1404.970100 0.0064 MDMin: 55 12:08:02 -1404.970196 0.0062 MDMin: 56 12:08:03 -1404.970333 0.0059 MDMin: 57 12:08:05 -1404.970487 0.0084 MDMin: 58 12:08:06 -1404.970569 0.0110 MDMin: 59 12:08:07 -1404.970591 0.0054 MDMin: 60 12:08:08 -1404.970657 0.0054 MDMin: 61 12:08:09 -1404.970727 0.0058 MDMin: 62 12:08:11 -1404.970786 0.0057 MDMin: 63 12:08:12 -1404.970831 0.0049 MDMin: 64 12:08:13 -1404.970878 0.0047 MDMin: 65 12:08:14 -1404.970933 0.0048 MDMin: 66 12:08:15 -1404.970986 0.0051 MDMin: 67 12:08:16 -1404.971024 0.0046 MDMin: 68 12:08:17 -1404.971057 0.0041 MDMin: 69 12:08:18 -1404.971097 0.0040 MDMin: 70 12:08:21 -1404.971141 0.0040 MDMin: 71 12:08:23 -1404.971177 0.0045 MDMin: 72 12:08:25 -1404.971202 0.0036 MDMin: 73 12:08:27 -1404.971230 0.0034 MDMin: 74 12:08:28 -1404.971265 0.0034 MDMin: 75 12:08:29 -1404.971298 0.0040 MDMin: 76 12:08:30 -1404.971320 0.0032 MDMin: 77 12:08:31 -1404.971339 0.0030 MDMin: 78 12:08:33 -1404.971363 0.0029 MDMin: 79 12:08:34 -1404.971391 0.0033 MDMin: 80 12:08:36 -1404.971414 0.0034 MDMin: 81 12:08:37 -1404.971428 0.0027 MDMin: 82 12:08:38 -1404.971445 0.0048 MDMin: 83 12:08:39 -1404.971467 0.0027 MDMin: 84 12:08:41 -1404.971488 0.0030 MDMin: 85 12:08:41 -1404.971502 0.0026 MDMin: 86 12:08:43 -1404.971512 0.0022 MDMin: 87 12:08:43 -1404.971527 0.0022 MDMin: 88 12:08:44 -1404.971545 0.0021 MDMin: 89 12:08:46 -1404.971561 0.0047 MDMin: 90 12:08:48 -1404.971569 0.0019 MDMin: 91 12:08:48 -1404.971579 0.0019 MDMin: 92 12:08:50 -1404.971592 0.0019 MDMin: 93 12:08:51 -1404.971607 0.0021 MDMin: 94 12:08:53 -1404.971615 0.0047 MDMin: 95 12:08:54 -1404.971621 0.0022 MDMin: 96 12:08:55 -1404.971630 0.0016 MDMin: 97 12:08:56 -1404.971643 0.0017 MDMin: 98 12:08:58 -1404.971654 0.0027 MDMin: 99 12:08:59 -1404.971659 0.0016 MDMin: 100 12:09:01 -1404.971665 0.0048 MDMin: 101 12:09:02 -1404.971672 0.0020 MDMin: 102 12:09:03 -1404.971682 0.0018 MDMin: 103 12:09:04 -1404.971689 0.0019 MDMin: 104 12:09:05 -1404.971693 0.0014 MDMin: 105 12:09:06 -1404.971698 0.0014 MDMin: 106 12:09:08 -1404.971706 0.0013 MDMin: 107 12:09:09 -1404.971714 0.0016 MDMin: 108 12:09:09 -1404.971718 0.0014 MDMin: 109 12:09:10 -1404.971721 0.0012 MDMin: 110 12:09:11 -1404.971726 0.0011 MDMin: 111 12:09:12 -1404.971733 0.0012 MDMin: 112 12:09:12 -1404.971741 0.0016 MDMin: 113 12:09:13 -1404.971744 0.0011 MDMin: 114 12:09:14 -1404.971746 0.0010 Optimization terminated successfully. Current function value: 1404.966232 Iterations: 15 Function evaluations: 30 Formation Energy: 2.682072175952271 Migration Energy: 0.9408779076591145 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:09:18 -2431.233278 2.6622 MDMin: 1 12:09:19 -2431.729943 1.7611 MDMin: 2 12:09:20 -2432.231264 0.3911 MDMin: 3 12:09:21 -2432.348970 0.3823 MDMin: 4 12:09:22 -2432.391654 0.1770 MDMin: 5 12:09:22 -2432.411924 0.1168 MDMin: 6 12:09:24 -2432.426648 0.0753 MDMin: 7 12:09:25 -2432.436423 0.1109 MDMin: 8 12:09:26 -2432.439799 0.1187 MDMin: 9 12:09:27 -2432.446371 0.0522 MDMin: 10 12:09:29 -2432.449837 0.0425 MDMin: 11 12:09:30 -2432.452957 0.0460 MDMin: 12 12:09:31 -2432.455481 0.0697 MDMin: 13 12:09:32 -2432.457454 0.0463 MDMin: 14 12:09:33 -2432.458688 0.0318 MDMin: 15 12:09:34 -2432.460023 0.0382 MDMin: 16 12:09:36 -2432.461388 0.0441 MDMin: 17 12:09:37 -2432.462369 0.0444 MDMin: 18 12:09:38 -2432.463056 0.0280 MDMin: 19 12:09:39 -2432.463895 0.0220 MDMin: 20 12:09:40 -2432.464867 0.0360 MDMin: 21 12:09:42 -2432.465674 0.0355 MDMin: 22 12:09:43 -2432.466181 0.0218 MDMin: 23 12:09:43 -2432.466751 0.0190 MDMin: 24 12:09:44 -2432.467466 0.0201 MDMin: 25 12:09:46 -2432.468156 0.0318 MDMin: 26 12:09:47 -2432.468603 0.0199 MDMin: 27 12:09:48 -2432.468990 0.0148 MDMin: 28 12:09:49 -2432.469499 0.0147 MDMin: 29 12:09:51 -2432.470080 0.0208 MDMin: 30 12:09:52 -2432.470534 0.0221 MDMin: 31 12:09:53 -2432.470815 0.0129 MDMin: 32 12:09:54 -2432.471175 0.0128 MDMin: 33 12:09:55 -2432.471638 0.0150 MDMin: 34 12:09:55 -2432.472078 0.0188 MDMin: 35 12:09:57 -2432.472337 0.0142 MDMin: 36 12:09:58 -2432.472572 0.0113 MDMin: 37 12:09:59 -2432.472897 0.0108 MDMin: 38 12:10:01 -2432.473279 0.0119 MDMin: 39 12:10:02 -2432.473575 0.0189 MDMin: 40 12:10:04 -2432.473743 0.0100 MDMin: 41 12:10:05 -2432.473972 0.0089 MDMin: 42 12:10:06 -2432.474278 0.0099 MDMin: 43 12:10:07 -2432.474581 0.0170 MDMin: 44 12:10:07 -2432.474751 0.0098 MDMin: 45 12:10:09 -2432.474888 0.0080 MDMin: 46 12:10:09 -2432.475093 0.0083 MDMin: 47 12:10:10 -2432.475356 0.0096 MDMin: 48 12:10:11 -2432.475584 0.0118 MDMin: 49 12:10:13 -2432.475692 0.0072 MDMin: 50 12:10:14 -2432.475825 0.0074 MDMin: 51 12:10:15 -2432.476013 0.0068 MDMin: 52 12:10:16 -2432.476220 0.0082 MDMin: 53 12:10:16 -2432.476353 0.0101 MDMin: 54 12:10:18 -2432.476431 0.0065 MDMin: 55 12:10:18 -2432.476558 0.0061 MDMin: 56 12:10:19 -2432.476737 0.0064 MDMin: 57 12:10:20 -2432.476926 0.0104 MDMin: 58 12:10:21 -2432.477019 0.0069 MDMin: 59 12:10:23 -2432.477069 0.0056 MDMin: 60 12:10:25 -2432.477173 0.0054 MDMin: 61 12:10:26 -2432.477324 0.0052 MDMin: 62 12:10:27 -2432.477518 0.0049 MDMin: 63 12:10:29 -2432.477739 0.0048 MDMin: 64 12:10:30 -2432.477907 0.0151 MDMin: 65 12:10:31 -2432.477925 0.0056 MDMin: 66 12:10:32 -2432.477992 0.0055 MDMin: 67 12:10:33 -2432.478011 0.0042 MDMin: 68 12:10:34 -2432.478069 0.0042 MDMin: 69 12:10:35 -2432.478135 0.0041 MDMin: 70 12:10:36 -2432.478195 0.0042 MDMin: 71 12:10:38 -2432.478239 0.0039 MDMin: 72 12:10:39 -2432.478283 0.0039 MDMin: 73 12:10:40 -2432.478334 0.0037 MDMin: 74 12:10:41 -2432.478389 0.0038 MDMin: 75 12:10:43 -2432.478433 0.0037 MDMin: 76 12:10:44 -2432.478466 0.0035 MDMin: 77 12:10:46 -2432.478505 0.0034 MDMin: 78 12:10:48 -2432.478551 0.0034 MDMin: 79 12:10:49 -2432.478594 0.0034 MDMin: 80 12:10:50 -2432.478625 0.0048 MDMin: 81 12:10:52 -2432.478653 0.0031 MDMin: 82 12:10:53 -2432.478689 0.0031 MDMin: 83 12:10:54 -2432.478728 0.0030 MDMin: 84 12:10:55 -2432.478759 0.0032 MDMin: 85 12:10:56 -2432.478781 0.0028 MDMin: 86 12:10:57 -2432.478807 0.0028 MDMin: 87 12:10:58 -2432.478840 0.0027 MDMin: 88 12:11:00 -2432.478871 0.0030 MDMin: 89 12:11:01 -2432.478892 0.0026 MDMin: 90 12:11:02 -2432.478911 0.0025 MDMin: 91 12:11:03 -2432.478934 0.0024 MDMin: 92 12:11:04 -2432.478963 0.0025 MDMin: 93 12:11:05 -2432.478986 0.0026 MDMin: 94 12:11:05 -2432.479001 0.0023 MDMin: 95 12:11:07 -2432.479018 0.0022 MDMin: 96 12:11:07 -2432.479040 0.0047 MDMin: 97 12:11:09 -2432.479063 0.0027 MDMin: 98 12:11:09 -2432.479078 0.0023 MDMin: 99 12:11:10 -2432.479090 0.0020 MDMin: 100 12:11:12 -2432.479106 0.0019 MDMin: 101 12:11:14 -2432.479125 0.0020 MDMin: 102 12:11:15 -2432.479143 0.0029 MDMin: 103 12:11:16 -2432.479153 0.0019 MDMin: 104 12:11:16 -2432.479163 0.0018 MDMin: 105 12:11:17 -2432.479178 0.0018 MDMin: 106 12:11:19 -2432.479194 0.0024 MDMin: 107 12:11:19 -2432.479206 0.0022 MDMin: 108 12:11:20 -2432.479213 0.0016 MDMin: 109 12:11:21 -2432.479224 0.0016 MDMin: 110 12:11:22 -2432.479238 0.0016 MDMin: 111 12:11:23 -2432.479252 0.0023 MDMin: 112 12:11:25 -2432.479259 0.0016 MDMin: 113 12:11:25 -2432.479266 0.0015 MDMin: 114 12:11:26 -2432.479276 0.0015 MDMin: 115 12:11:28 -2432.479288 0.0014 MDMin: 116 12:11:29 -2432.479298 0.0019 MDMin: 117 12:11:30 -2432.479303 0.0013 MDMin: 118 12:11:31 -2432.479310 0.0014 MDMin: 119 12:11:32 -2432.479321 0.0013 MDMin: 120 12:11:33 -2432.479332 0.0016 MDMin: 121 12:11:35 -2432.479338 0.0013 MDMin: 122 12:11:36 -2432.479342 0.0047 MDMin: 123 12:11:37 -2432.479348 0.0016 MDMin: 124 12:11:38 -2432.479358 0.0014 MDMin: 125 12:11:39 -2432.479368 0.0024 MDMin: 126 12:11:40 -2432.479375 0.0029 MDMin: 127 12:11:42 -2432.479378 0.0011 MDMin: 128 12:11:43 -2432.479383 0.0011 MDMin: 129 12:11:44 -2432.479392 0.0013 MDMin: 130 12:11:45 -2432.479400 0.0024 MDMin: 131 12:11:46 -2432.479404 0.0016 MDMin: 132 12:11:47 -2432.479407 0.0010 MDMin: 133 12:11:48 -2432.479412 0.0010 MDMin: 134 12:11:48 -2432.479419 0.0046 MDMin: 135 12:11:49 -2432.479427 0.0040 MDMin: 136 12:11:50 -2432.479433 0.0039 MDMin: 137 12:11:51 -2432.479435 0.0012 MDMin: 138 12:11:51 -2432.479439 0.0011 MDMin: 139 12:11:51 -2432.479444 0.0014 MDMin: 140 12:11:52 -2432.479449 0.0023 MDMin: 141 12:11:53 -2432.479452 0.0015 MDMin: 142 12:11:53 -2432.479454 0.0009 Optimization terminated successfully. Current function value: 2432.473878 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6818870535544193 Migration Energy: 0.941356300994812 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9399007111953779, 2.682717166265661] [5, 0.9408779076591145, 2.682072175952271] [6, 0.941356300994812, 2.6818870535544193] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9399007111953779, 0.9408779076591145] Fitting Results: (array([ 0.94190316, -0.12815691]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9408779076591145, 0.941356300994812] Fitting Results: (array([ 0.94201343, -0.14194088]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9399007111953779, 0.9408779076591145, 0.941356300994812] Fitting Results: (array([ 0.94195166, -0.13166215]), array([6.59053325e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.682717166265661, 2.682072175952271] Fitting Results: (array([2.68139546, 0.08458889]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.682072175952271, 2.6818870535544193] Fitting Results: (array([2.68163276, 0.05492643]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.682717166265661, 2.682072175952271, 2.6818870535544193] Fitting Results: (array([2.68149983, 0.07704579]), array([3.05201522e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9420134346976935, 6.177300982757039e-05] Vacancy Formation Energy: [2.681632764546381, 0.0001329327019408133] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9420134346976935 "source-unit" "eV" "source-std-uncert-value" 6.177300982757039e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-c" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.681632764546381 "source-unit" "eV" "source-std-uncert-value" 0.0001329327019408133 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-c" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.291296045344257 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.097743973135948 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } ]